Faloye Kolade O, Mahmud Shafi, Fakola Emmanuel G, Oyetunde Yemisi M, Fajobi Sunday J, Ugwo Jeremiah P, Olusola Ayobami J, Famuyiwa Samson O, Olajubutu Oluwabukunmi G, Oguntade Temitope I, Obaidullah Ahmad J
Department of Chemistry, Faculty of Science, Obafemi Awolowo University, Ile-Ife, Nigeria.
Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi, Bangladesh.
Bioinform Biol Insights. 2022 Aug 26;16:11779322221118330. doi: 10.1177/11779322221118330. eCollection 2022.
The inhibition of acetylcholinesterase plays a vital role in the treatment of Alzheimer disease. This study aimed to explore the acetylcholinesterase inhibition potential of and its phytoconstituents through an in vitro and in silico approach. The in vitro acetylcholinesterase inhibitory activity of was carried out, followed by the molecular docking studies of its phytoconstituents. The top-ranked molecules identified through molecular docking were subjected to molecular dynamics simulation (MDS) and density functional theory (DFT) studies. The results obtained revealed the methanolic extract of as a potent acetylcholinesterase inhibitor, while amarosterol A, hinokinin, β-sitosterol, stigmasterol and ellagic acid were identified as potential acetylcholinesterase inhibitors. The MDS and DFT results are in agreement with those obtained from the docking studies. Our findings suggest further studies on the hit molecules.
乙酰胆碱酯酶的抑制在阿尔茨海默病的治疗中起着至关重要的作用。本研究旨在通过体外和计算机模拟方法探索[具体名称未给出]及其植物成分的乙酰胆碱酯酶抑制潜力。对[具体名称未给出]进行了体外乙酰胆碱酯酶抑制活性研究，随后对其植物成分进行了分子对接研究。通过分子对接鉴定出的排名靠前的分子进行了分子动力学模拟（MDS）和密度泛函理论（DFT）研究。所得结果表明[具体名称未给出]的甲醇提取物是一种有效的乙酰胆碱酯酶抑制剂，而豆甾醇A、扁柏素、β-谷甾醇、豆甾醇和鞣花酸被鉴定为潜在的乙酰胆碱酯酶抑制剂。MDS和DFT结果与对接研究结果一致。我们的研究结果建议对这些命中分子进行进一步研究。
